Glycoside
GD140129
Name:
(6-{[2-({1-acetyl-3a-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateFormula:
C44H62O17Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3C(OC4CCC5(C)C(=CCC6C5CCC5(C)C(C(C)=O)CCC65O)C4)OC(CO)C(O)C3O)C(O)C(O)C2O)cc(OC)c1OAglycone:
CC(=O)C1CCC2(O)C3CC=C4CC(O)CCC4(C)C3CCC12C.COC(=O)C=Cc1cc(OC)c(O)c(OC)c1Sugarmoiety:
OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.73 |
| AlogP: | 1.27 | Num_rotatable_bonds: | 12 |
| MolWt: | 862.96 | Num_heavy_atoms: | 61 |
| TPSA: | 260.59 | NumAromaticRings: | 1 |
Unique Aglycone
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
AD49374
Formula: C21H32O3
Smiles:
CC(=O)C1CCC2(O)C3CC=C4CC(O)CCC4(C)C3CCC12C| HBA: | 3 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.86 |
| AlogP: | 3.63 | Num_rotatable_bonds: | 1 |
| MolWt: | 332.48 | Num_heavy_atoms: | 24 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
